3-cyano-4-[4-fluoro-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C21H13F4N5O3S2 — CID 71716197

IUPAC3-cyano-4-[4-fluoro-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(F)cc1-c1ccnn1CC(F)(F)F
InChIInChI=1S/C21H13F4N5O3S2/c22-14-1-3-19(16(10-14)17-5-6-28-30(17)12-21(23,24)25)33-18-4-2-15(9-13(18)11-26)35(31,32)29-20-27-7-8-34-20/h1-10H,12H2,(H,27,29)
InChIKeyRRKJKWSPCTUZMD-UHFFFAOYSA-N
MW523.49 g/mol
LogP5.17
Rot. Bonds7

About 3-cyano-4-[4-fluoro-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide

3-cyano-4-[4-fluoro-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 71716197) has the molecular formula C21H13F4N5O3S2 and a molecular weight of 523.49 g/mol. Its IUPAC name is 3-cyano-4-[4-fluoro-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-[4-fluoro-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID71716197
Molecular FormulaC21H13F4N5O3S2
Molecular Weight523.49 g/mol
Exact Mass523.04
IUPAC Name3-cyano-4-[4-fluoro-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(F)cc1-c1ccnn1CC(F)(F)F
InChIInChI=1S/C21H13F4N5O3S2/c22-14-1-3-19(16(10-14)17-5-6-28-30(17)12-21(23,24)25)33-18-4-2-15(9-13(18)11-26)35(31,32)29-20-27-7-8-34-20/h1-10H,12H2,(H,27,29)
InChIKeyRRKJKWSPCTUZMD-UHFFFAOYSA-N
XLogP5.17
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.49
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[4-fluoro-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 3-cyano-4-[4-fluoro-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 71716197) is 3-cyano-4-[4-fluoro-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-[4-fluoro-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 3-cyano-4-[4-fluoro-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(F)cc1-c1ccnn1CC(F)(F)F.
What is the InChIKey of 3-cyano-4-[4-fluoro-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is RRKJKWSPCTUZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F4N5O3S2/c22-14-1-3-19(16(10-14)17-5-6-28-30(17)12-21(23,24)25)33-18-4-2-15(9-13(18)11-26)35(31,32)29-20-27-7-8-34-20/h1-10H,12H2,(H,27,29).
What are the key properties of 3-cyano-4-[4-fluoro-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
3-cyano-4-[4-fluoro-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 523.49 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[4-fluoro-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 71716197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).